(2S)-1-benzoyl-N-[(2S)-1-(4-hydroxypiperidin-1-yl)-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide

C23H33N3O4 — CID 139809503

IUPAC(2S)-1-benzoyl-N-[(2S)-1-(4-hydroxypiperidin-1-yl)-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)c1ccccc1)C(=O)N1CCC(O)CC1
InChIInChI=1S/C23H33N3O4/c1-16(2)15-19(23(30)25-13-10-18(27)11-14-25)24-21(28)20-9-6-12-26(20)22(29)17-7-4-3-5-8-17/h3-5,7-8,16,18-20,27H,6,9-15H2,1-2H3,(H,24,28)/t19-,20-/m0/s1
InChIKeyYDVKTDIUFKAOCY-PMACEKPBSA-N
MW415.53 g/mol
LogP1.81
Rot. Bonds6

About (2S)-1-benzoyl-N-[(2S)-1-(4-hydroxypiperidin-1-yl)-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-benzoyl-N-[(2S)-1-(4-hydroxypiperidin-1-yl)-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 139809503) has the molecular formula C23H33N3O4 and a molecular weight of 415.53 g/mol. Its IUPAC name is (2S)-1-benzoyl-N-[(2S)-1-(4-hydroxypiperidin-1-yl)-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-benzoyl-N-[(2S)-1-(4-hydroxypiperidin-1-yl)-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
PubChem CID139809503
Molecular FormulaC23H33N3O4
Molecular Weight415.53 g/mol
Exact Mass415.25
IUPAC Name(2S)-1-benzoyl-N-[(2S)-1-(4-hydroxypiperidin-1-yl)-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)c1ccccc1)C(=O)N1CCC(O)CC1
InChIInChI=1S/C23H33N3O4/c1-16(2)15-19(23(30)25-13-10-18(27)11-14-25)24-21(28)20-9-6-12-26(20)22(29)17-7-4-3-5-8-17/h3-5,7-8,16,18-20,27H,6,9-15H2,1-2H3,(H,24,28)/t19-,20-/m0/s1
InChIKeyYDVKTDIUFKAOCY-PMACEKPBSA-N
XLogP1.81
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 101140521
1-benzoyl-N-[2-(diethylamino)-4-methylpentyl]pyrrolidine-2-carboxamide
CID 112823538
methyl (2S)-3-[[(2S)-2-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10875140
(2R)-4-methyl-2-[[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]pentanoic acid
CID 119364822
[[(2S)-2-[[(2R)-1-benzoylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]methyl-[(2S)-4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphinic acid
CID 67864088
(2S)-N-benzyl-1-[(2S)-2-(cyclopropanecarbonylamino)-4-methylpentanoyl]pyrrolidine-2-carboxamide
CID 53361810
(2S)-2-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 71548717
tert-butyl (4S)-5-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-[[(2S)-2-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoate
CID 162663606
(2S)-1-benzoyl-N-[(2S)-1-oxo-1-(2-oxoethylamino)propan-2-yl]pyrrolidine-2-carboxamide
CID 173398428
N-(3-aminobutyl)-1-benzoylpyrrolidine-2-carboxamide
CID 119498752
benzyl (2S)-2-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]-3-methylbutanoate
CID 150631043
(2S)-1-[(2S)-4-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-N-[(1R)-1-phenylethyl]pyrrolidine-2-carboxamide
CID 71058269

Frequently Asked Questions

What is the IUPAC name of (2S)-1-benzoyl-N-[(2S)-1-(4-hydroxypiperidin-1-yl)-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-benzoyl-N-[(2S)-1-(4-hydroxypiperidin-1-yl)-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide (CID 139809503) is (2S)-1-benzoyl-N-[(2S)-1-(4-hydroxypiperidin-1-yl)-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-benzoyl-N-[(2S)-1-(4-hydroxypiperidin-1-yl)-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-benzoyl-N-[(2S)-1-(4-hydroxypiperidin-1-yl)-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide is CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)c1ccccc1)C(=O)N1CCC(O)CC1.
What is the InChIKey of (2S)-1-benzoyl-N-[(2S)-1-(4-hydroxypiperidin-1-yl)-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is YDVKTDIUFKAOCY-PMACEKPBSA-N. The full InChI is InChI=1S/C23H33N3O4/c1-16(2)15-19(23(30)25-13-10-18(27)11-14-25)24-21(28)20-9-6-12-26(20)22(29)17-7-4-3-5-8-17/h3-5,7-8,16,18-20,27H,6,9-15H2,1-2H3,(H,24,28)/t19-,20-/m0/s1.
What are the key properties of (2S)-1-benzoyl-N-[(2S)-1-(4-hydroxypiperidin-1-yl)-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?
(2S)-1-benzoyl-N-[(2S)-1-(4-hydroxypiperidin-1-yl)-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 415.53 g/mol, XLogP of 1.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-benzoyl-N-[(2S)-1-(4-hydroxypiperidin-1-yl)-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 139809503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).